First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

Ahmadi, Roya; Darvish Ganji, Masoud

doi:10.22034/ijnc.2014.7204

Document Type : Research Paper

Authors

Roya Ahmadi ¹
Masoud Darvish Ganji ²

¹ Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, T ehran,Iran

² Depatment of chemistry, Azad University of Ghaemshahr, Iran

https://doi.org/10.22034/ijnc.2014.7204

Abstract

We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing of the external voltage biases. The projected density of states (PDOS) and transmission coefficients (T(E)) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Therefore, we propose that the most origin of electron transport mechanism in molecular devices is caused by the characteristics of both the molecule and the electrodes as well as their cooperation, not necessarily only by the inherent properties of certain species of molecules themselves.

Keywords

References

[1] Reed M.A., Zhou C., Muller C.J., Burgin T.P., and Tour J.M., Science 278: 252(1997).

[2] J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour, Science 286, 1550 (1999).

[3] Tian W., Datta S., Hong S., Reifenberger R., Henderson J.I., and Kubiak C.P., J. Chem. Phys. 109: 2874(1998).

[4]Collier C.P., Wong E.W., Belohradsky M., Raymo F.M., Stoddart J.F., Kuekes P.J., Williams R.S., and Heath J.R. , Science (1999).

[5] Cui X.D., Primak A., Zarate X., Tomfohr J., Sankey O.F., Moore A.L., Moore T.A., Gust D., Harris G., and Lindsay S.M., Science 294: 571(2001).

[6] Reichert J., Ochs R., Beckmann D., Weber H.B., Mayor M., and Lohneysen H.v. , Phys. Rev. Lett. 88: 176804285: 391(2002).

[7]C.P. Collier, G. Mattersteig, E.W. Wong, Y. Luo, K. Beverly, J. Sampaio, F.M. Raymo, J.F. Stoddart, and J.R.Heath, Science 289, 1172 (2000).

[8] Emberly E.G. and Kirczenow G., Phys. Rev. B 58: 10911(1998).

[9] Samanta M. 1999. Master’s Thesis, Purdue University.

[10] Paulsson M. and Stafstr¨om S., Phys. Rev. B 64: 035416(2001).

[11] Hall L.E., Reimers J.R., Hush N.S., and Silverbrook K. J. Chem. Phys. 112: 1510 (2000).

[12]Cuniberti G., Fagas G., and Richter K., Chem. Phys. 281: 465(2002).

[13] Damle P.S., Ghosh A.W., and Datta S. Phys. Rev. B Rapid Comms. 64: 201403 R(2001).

[14] Derosa P.A. and Seminario J.M., J. Phys. Chem. B 105: 471(2001).

[15] Di Ventra M., Pantelides S.T., and Lang N.D., Phys. Rev. Lett. 84: 979 (2000)..

[16] Palacios J.J., P´erez-Jim´enez A.J., Louis E., and Verg´es J.A., Phys. Rev. B 64: 115411(2001).

[17] Palacios J.J., P´erez-Jim´enez A.J., Louis E., SanFabi´an E., andVerg´es J.A., Phys. Rev. B 66: 035322 (2002).

[18] Brandbyge M., Mozos J.-L., Ordejon P., Taylor J., and Stokbro K., Phys. Rev. B 65: 165401 (2002).

[19] A. Aviram and M. A. Ratner, Chem. Phys. Lett. 29, 277 (1974).

[20] S. Datta, W. Tian, S. Hong, R. Reifenberger, J. I. Henderson, and C. P. Kubiak, Phys. Rev. Lett. 79, 2530 (1997).

[21] C. Joachim, J. K. Gimzewski, R. R. Schlittler, and C. Chavy, Phys. Rev. Lett. 74, 2102 (1995).

[22] D. Porath, Y. Levi, M. Tarabiah, and O. Millo, Phys. Rev. B 56, 9829 (1997).

[23] J. G. Hou, J. Yang1, H. Wang, Q. Li, C. Zeng, H. Lin, W. Bing, D. M. Chen, and Q. Zhu, Phys. Rev. Lett. 83, 3001 (1999).

[24] N. Agraït, J. C. Rodrigo, and S. Vieira, Phys. Rev. B 47, 12 345 (1993).

[25] J. I. Pascual, J. Méndez, J. Gómez Herrero, A. M. Baró, N. García, and V. T. Binh, Phys. Rev. Lett. 71, 1852, (1993).

[26] C. J. Muller, J. M. Ruitenbeek, and L. J. Jong, Phys. Rev. Lett. 69, 140 (1992).

[27] J. M. Krans, J. M. van Ruitenbeek, V. V. Fisun, I. K. Yanson, and L. J. de Jongh, Nature (London) 375, 767 , (1995).

[28] A. I. Yanson and J. M. Ruitenbeek, Phys. Rev. Lett. 79, 2157 (1997).

[29] E. Scheer, N. Agrait, J. C. Cuevas, A. L. Yeyati, B. Ludoph, A. Martin-Rodero, G. R. Bollinger, J. M. van.Ruitenbeek, and C. Urbina, Nature (London) 394, 154 (1998).

[30]M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).

[31] H. Park, J. Park, A. K. L. Lim, E. H. Anderson, A. P. Alivisatos, and P. L. McEuen, Nature (London) 407, 57, (2000).

[32]C. Joachim, Phys. Rev. Lett. 74, 2102 (1995).

[33] S. C. Tans, R. M. Verschueren, and C. Dekker, Nature (London) 393, 49 (1998).

[34] R. P. Anders, J. D. Bielefeld, J. I. Henderson, D. B. Janes, V. R. Kolagunta, C. P. Kubiak, W. J. Mahoney, and R.G. Osifchin, Science 273, 1690 (1997).

[35] T. Lee, W. Wang and M. A. Reed, Jpn. J. Appl. Phys., 44, 523 (2005).

[36] W. Wang, T. Lee and M. A. Reed: Phys. Rev. B, 68 035416(2003).

[37] A. R. Rocha, V. M. Garc´ıa-Su´arez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito, SMEAGOL (Spin and Molecular Electronics in an Atomically-Generated Orbital Landscape. www.smeagol.tcd.ie).

[38] A. R. Rocha, V. M. Garc´ıa-Su´arez, S. W. Bailey, C. J. Lambert, J. Ferrer and S. Sanvito, Nature Materials 4, 335.(2005).

[39] J. M. Soler, E. Artacho, J. D. Gale, A. Garc´ıa, J. Junquera, P. Ordej´on, and D. S´anchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).

[40] SIESTA replaces core electrons by pseudopotentials and describes valence electrons by an atomic-like basis set. We use a double-ζ + polarization basis set for the organic and a single-ζ polarized basis set for the gold s, p and d channels. The exchange and correlation potential is calculated using the local density approximation (LDA).

[41] A.-P. Jauho, N. S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).

[42] H. Haug, A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors, Springer- Verlag, Berlin, Heidelberg, (1996).

[43] M. BÄuttiker, Y. Imry, R. Landauer, and S. Pinhas, Phys. Rev. B 31, 6207 (1985).

[44] M. Brandyge, M.R. S¿rensen, and K.W Jacobsen, Phys. Rev. B. 56, 014956 (1997).

[45] J.P. Perdew and A. Zunger, Phys.Rev.B 23, 5048 (1981).

[46] E. Artacho, D. Suanchez-Portal, P. Ordejon, A. Garcia and J. M. Soler, Phys. Status Solidi B 215, 809 (1999).

[47] N. Troullier and J.L. Martins, Phys. Rev. B. 43, 1993 (1991).

[48] C. Roland, V. Meunier, B. Larade, and H. Guo, Phys. Rev. B 66, 035332 (2002).

[49] H. Sellers, A. Ulman, Y. Schnidman, and J.E. Eilers, J. Am. Chem. Soc. 115, 9389 (1993).

[50] Brandbyge M., Mozos J.-L., Ordejon P., Taylor J., and Stokbro K. ,Comp. Mat. Sci. 27 ,151 (2003)

International Journal of New Chemistry

First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

References

References

Volume 1, Issue 1 - Serial Number 1
January 2014
Pages 10-21

First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

References

References

Volume 1, Issue 1 - Serial Number 1January 2014Pages 10-21

Volume 1, Issue 1 - Serial Number 1
January 2014
Pages 10-21